PRD_002174

Bound inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide

Created: 2015-05-12
Last modified:  2015-06-17

PRD_002174 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ZRO.

Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count5
Bond Count97
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBound inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanyl-propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
FormulaC30 H53 N5 O9
Molecular Weight627.77
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCC(OCC)=O)CC1C(=O)NCC1)CC(C)C)C(C)C)CO
SMILESCACTVS3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C
SMILESOpenEye OEToolkits2.0.7CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C
Canonical SMILESCACTVS3.385 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI1.06 InChI=1S/C30H53N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h17-22,24,36H,9-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/t19-,20+,21-,22-,24-/m0/s1
InChIKeyInChI1.06 MBFUEQBSSRAWAF-ZMNKMHGQSA-N